tert-butyl (3S,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate

C29H30FNO4 — CID 11016235

IUPACtert-butyl (3S,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H](F)C[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H30FNO4/c1-28(2,3)35-27(33)31-24(19-25(30)26(31)32)20-34-29(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24-25H,19-20H2,1-3H3/t24-,25-/m0/s1
InChIKeyDBHIQFSYZNGWJS-DQEYMECFSA-N
MW475.56 g/mol
LogP5.87
Rot. Bonds6

About tert-butyl (3S,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate

tert-butyl (3S,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 11016235) has the molecular formula C29H30FNO4 and a molecular weight of 475.56 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate
PubChem CID11016235
Molecular FormulaC29H30FNO4
Molecular Weight475.56 g/mol
Exact Mass475.22
IUPAC Nametert-butyl (3S,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H](F)C[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H30FNO4/c1-28(2,3)35-27(33)31-24(19-25(30)26(31)32)20-34-29(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24-25H,19-20H2,1-3H3/t24-,25-/m0/s1
InChIKeyDBHIQFSYZNGWJS-DQEYMECFSA-N
XLogP5.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(R)-2-benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 820870
(S)-(+)-5-(Trityloxymethyl)-2-pyrrolidinone
CID 2733644
Z-Pyr-OtBu
CID 10615573
2-Benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 13893414
tert-butyl (3R,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 11005272
2-(1,1-Dimethylethyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate
CID 7019799
2-O-benzyl 1-O-tert-butyl (2S)-4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate
CID 11727918
2-benzyl 1-tert-butyl (2R,3S)-3-fluoropyrrolidine-1,2-dicarboxylate
CID 15547570
(2R,3R)-3-Fluoro-pyrrolidine-1,2-dicarboxylic acid 2-benzyl ester 1-tert-butyl ester
CID 68284516
3,3-Difluoropyrrolidine-1,2-dicarboxylic acid 1-benzyl 2-tert-butyl ester
CID 118865475

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate (CID 11016235) is tert-butyl (3S,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@H](F)C[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (3S,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is DBHIQFSYZNGWJS-DQEYMECFSA-N. The full InChI is InChI=1S/C29H30FNO4/c1-28(2,3)35-27(33)31-24(19-25(30)26(31)32)20-34-29(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24-25H,19-20H2,1-3H3/t24-,25-/m0/s1.
What are the key properties of tert-butyl (3S,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (3S,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 475.56 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11016235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).